Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2596-2 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2596-2 | ||
| 245 | 0 | 0 | |a Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis |h [Elektronische Daten] |c [Fang Wang, Kun Cao, Yi Wu, Greta Patzke, Ying Zhou] |
| 520 | 3 | |a The effect of N doping on the crystal structure, electronic, and optical properties of α-Bi2O3 and β-Bi2O3 has been studied in detail based with first principle calculations. The crystallographic features of Bi2O3 polymorphs are not substantially changed through N doping, whereas charge transfer from Bi to N results in large variations of charge density distribution. N-doped β-Bi2O3 exhibits improved thermal stability due to stronger Bi-N covalent bonds and lower defect formation energy, and the convenient preparative access agrees well with experimental observations. Calculated band structures and optical properties indicate that N doping does not induce major band gap narrowing, but leads to the presence of isolated bands above the VBM induced by N 2p for both α-Bi2O3 and β-Bi2O3 which induce large red-shifts of their visible light absoprtion properties. These isolated bands act as acceptor levels and facilitate electron transition under visible light illumination through introduction of steps between VB and CB, thereby rendering the materials quite promising for photocatalytic applications. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a First-principle calculations |2 nationallicence | |
| 690 | 7 | |a N-doped Bi2O3 |2 nationallicence | |
| 690 | 7 | |a Photocatalytsts |2 nationallicence | |
| 700 | 1 | |a Wang |D Fang |u State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, 610500, Chengdu, China |4 aut | |
| 700 | 1 | |a Cao |D Kun |u The Center of New Energy Materials and Technology, School of Materials Science and Engineering, Southwest Petroleum University, 610500, Chengdu, China |4 aut | |
| 700 | 1 | |a Wu |D Yi |u The Center of New Energy Materials and Technology, School of Materials Science and Engineering, Southwest Petroleum University, 610500, Chengdu, China |4 aut | |
| 700 | 1 | |a Patzke |D Greta |u Department of Chemistry, University of Zurich, 8057, Zurich, Switzerland |4 aut | |
| 700 | 1 | |a Zhou |D Ying |u State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, 610500, Chengdu, China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/3(2015-03-01), 1-8 |x 1610-2940 |q 21:3<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2596-2 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2596-2 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wang |D Fang |u State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, 610500, Chengdu, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Cao |D Kun |u The Center of New Energy Materials and Technology, School of Materials Science and Engineering, Southwest Petroleum University, 610500, Chengdu, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wu |D Yi |u The Center of New Energy Materials and Technology, School of Materials Science and Engineering, Southwest Petroleum University, 610500, Chengdu, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Patzke |D Greta |u Department of Chemistry, University of Zurich, 8057, Zurich, Switzerland |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhou |D Ying |u State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, 610500, Chengdu, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/3(2015-03-01), 1-8 |x 1610-2940 |q 21:3<1 |1 2015 |2 21 |o 894 | ||